1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione

C18H18N2O5 — CID 13008875

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione
SMILESCc1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H18N2O5/c1-11-2-4-12(5-3-11)6-7-13-9-20(18(24)19-17(13)23)16-8-14(22)15(10-21)25-16/h2-5,9,14-16,21-22H,8,10H2,1H3,(H,19,23,24)/t14-,15+,16+/m0/s1
InChIKeyNMNMTOMOTWUMPL-ARFHVFGLSA-N
MW342.35 g/mol
LogP-0.11
Rot. Bonds2

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione (PubChem CID 13008875) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione
PubChem CID13008875
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione
SMILESCc1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H18N2O5/c1-11-2-4-12(5-3-11)6-7-13-9-20(18(24)19-17(13)23)16-8-14(22)15(10-21)25-16/h2-5,9,14-16,21-22H,8,10H2,1H3,(H,19,23,24)/t14-,15+,16+/m0/s1
InChIKeyNMNMTOMOTWUMPL-ARFHVFGLSA-N
XLogP-0.11
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(2-pyren-1-ylethynyl)pyrimidine-2,4-dione
CID 15277572
6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
CID 10664169
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]-2-phenyl-acetamide
CID 5272853
2'-Deoxy-5-[(perylen-3-yl)ethynyl]uridine
CID 24771429
Thymidine, 5'-O-(p-toluenesulfonyl)-
CID 98028
Uridine, 2'-deoxy-5-fluoro-3'-O-(phenylmethyl)-
CID 10664574
[(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 90663788
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxy-3-phenylprop-1-ynyl)pyrimidine-2,4-dione
CID 156018690
5-Phenylethynyluridine
CID 11163724
1-(4-Benzyloxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione
CID 11473027
6-benzyl-5-ethyl-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
CID 468231
AG-H-12223
CID 11659906

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione (CID 13008875) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione is Cc1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione?
The InChIKey is NMNMTOMOTWUMPL-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-2-4-12(5-3-11)6-7-13-9-20(18(24)19-17(13)23)16-8-14(22)15(10-21)25-16/h2-5,9,14-16,21-22H,8,10H2,1H3,(H,19,23,24)/t14-,15+,16+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione has a molecular weight of 342.35 g/mol, XLogP of -0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione is sourced from PubChem (CID 13008875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).